3-methoxy-N-(1-{7-[2-(4-methoxyphenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)propanamide

• ChemBase编号: 483020
• 分子式: C24H35N5O4
• 平均质量: 457.5658
• 单一同位素质量: 457.26890463
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1ccc(cc1)OC)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)Cc1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C24H35N5O4/c1-17(2)15-20(25-22(30)10-14-32-3)24-27-26-21-9-11-28(12-13-29(21)24)23(31)16-18-5-7-19(33-4)8-6-18/h5-8,17,20H,9-16H2,1-4H3,(H,25,30)
• InChIKey: ASLHWWOMZONBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{7-[2-(4-methoxyphenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)propanamide
• IUPAC传统名: 3-methoxy-N-(1-{7-[2-(4-methoxyphenyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)propanamide
• 别名: 3-methoxy-N-(1-{7-[(4-methoxyphenyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.891507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0051097
• LogD (pH = 7.4): 1.0051593
• Log P: 1.0051612
• 摩尔折射率: 126.7466 cm^3
• 极化性: 48.402287 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.15
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7